Introductory Slides (Iain Bethune) - archer

15 Pages·2014·0.33 MB·English

NSCCS/ARCHER CP2K UK
WORKSHOP 2014
Iain Bethune ([email protected])
NSCCS/ARCHER CP2K UK WORKSHOP 2014
Welcome!
•  43 Attendees
•  22 Institutions, 5 countries
•  Course Aims:
•  “The workshop will provide a survey of the most relevant
computational tools implemented within the CP2K program
package.
•  There will be opportunities to talk to experts and to meet fellow
researchers who are interested in CP2K. “
•  All lecture slides and practical notes are available at:
•  http://www.archer.ac.uk/training/course-material/2014/08/CP2K/
Course Information
•  Lecturers
•  Iain Bethune, Project Manager, EPCC
•  Dr. Marcella Iannuzzi, Senior Scientist, PCI, University of Zurich
•  Dr. Sanliang Ling, Research Associate, UCL Chemistry
•  Dr. Ben Slater, Reader in Computational Materials Chemistry, UCL
•  Dr. Matt Watkins, Senior Research Associate, UCL Physics
•  Hands-on instructors:
•  Dr. Lianheng Tong, Research Associate, KCL
•  Dr. Jörg Saßmannshausen, Computer Officer, UCL Chemistry
Course Information
Day 1: Wed 27th August
•  9.25 – 9.45: Introduction & Overview
•  9.45 – 11.00: Lecture – Overview of KS-DFT, Introduction to CP2K & GPW/GAPW
•  11.00 – 11.30: Coffee Break
•  11.30 – 12.00: Lecture – Setting up a CP2K Calculation
•  12.00 – 13.00: Lecture – ab initio Molecular Dynamics with CP2K
•  13.00 – 14.00: Lunch Break
•  14.00 – 15.30: Practical
•  15.30 – 16.00: Coffee Break
•  16.00 – 17.00: Practical
•  17.00 – 18.30: Drinks Reception and Networking
Course Information
Day 2: Wed 28th August
•  9.00 – 11.00: CP2K Advanced Topics Lectures:
QM/MM and NEB calculations,
Hybrid Functionals, ADMM & Basis Set Optimisation

•  11.00 – 11.30: Coffee Break
•  11.30 – 12.30: CP2K Case Study Lectures:
MP2 and RPA on ice (XV)
Surface calculations with Hybrid Functionals
•  12.30 – 13.00: Lecture: Running CP2K in Parallel on ARCHER
•  13.00 – 14.00: Lunch Break
•  14.00 – 15.30: Practical
•  15.30 – 16.00: Coffee Break
•  16.00 – 17.00: Practical
Course Information
•  We welcome your feedback:
•  Please complete the feedback form before you leave!
•  Want more training?
•  General HPC skills
•  Parallel Programming & Software Development
•  Application Specific
•  At a location near you
•  Please speak to me or NSCCS staff
Course Information

Any questions?

NSCCS/ARCHER CP2K UK
WORKSHOP 2014
Iain Bethune ([email protected])